#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:03:40 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303721 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/96/7719666.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7719666
loop_
_publ_author_name
'Kedia, Moon'
'Khatun, Sajmina'
'Arumugam, Ramar'
'Putta, Chandra Lekha'
'Shankar, Bhaskaran'
'Phukon, Upasana'
'Chandrasekhar, Vadapalli'
'Rengan, Aravind Kumar'
'Sathiyendiran, Malaichamy'
_publ_section_title
;
 Dirhenium core-based cyclic and acyclic helicates as anticancer agents
 for breast cancer and skin cancer cells.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16550
_journal_page_last               16561
_journal_paper_doi               10.1039/d5dt01778e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C88 H67 N9 O8 Re2'
_chemical_formula_sum            'C88 H67 N9 O8 Re2'
_chemical_formula_weight         1750.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-27 deposited with the CCDC.	2025-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                95.328(12)
_cell_angle_beta                 99.706(12)
_cell_angle_gamma                108.576(11)
_cell_formula_units_Z            2
_cell_length_a                   11.907(4)
_cell_length_b                   15.980(5)
_cell_length_c                   21.286(7)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.21
_cell_volume                     3737(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            122183
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.549
_exptl_absorpt_coefficient_mu    3.301
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       Block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.763
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         13148
_refine_ls_number_restraints     235
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0462P)²+8.4660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9735
_reflns_number_total             13148
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01778e2.cif
_cod_data_source_block           MS183
_cod_depositor_comments
'Adding full bibliography for 7719663--7719666.cif.'
_cod_database_code               7719666
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.693
_shelx_estimated_absorpt_t_max   0.778
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.94295(3) 0.32452(2) 0.68595(2) 0.04643(10) Uani 1 1 d . . . . .
Re2 Re 0.20450(2) 0.98683(2) 0.80622(2) 0.04530(10) Uani 1 1 d D U . . .
O3 O 1.0275(4) 0.4554(3) 0.7384(2) 0.0493(12) Uani 1 1 d . . . . .
O5 O 0.1582(4) 0.8462(3) 0.7970(2) 0.0546(12) Uani 1 1 d . . . . .
N6 N 0.7165(5) 0.3861(3) 0.8101(3) 0.0415(13) Uani 1 1 d . . . . .
N4 N 0.8184(5) 0.5034(4) 0.5747(2) 0.0433(13) Uani 1 1 d . . . . .
N7 N 0.3729(5) 0.9762(4) 0.8605(3) 0.0428(13) Uani 1 1 d . . . . .
N3 N 0.8776(5) 0.3975(4) 0.6149(2) 0.0418(13) Uani 1 1 d . . . . .
N5 N 0.7991(5) 0.3381(3) 0.7337(2) 0.0406(13) Uani 1 1 d . . . . .
N1 N 0.2766(5) 0.9688(4) 0.7177(3) 0.0450(14) Uani 1 1 d . . . . .
O7 O 0.2811(6) 1.1901(4) 0.8168(3) 0.0767(17) Uani 1 1 d . . . . .
N8 N 0.4922(5) 0.9127(4) 0.9147(3) 0.0458(14) Uani 1 1 d . . . . .
O6 O 0.1019(5) 1.0055(5) 0.9271(3) 0.088(2) Uani 1 1 d . . . . .
N2 N 0.3771(6) 0.9240(4) 0.6510(3) 0.0525(15) Uani 1 1 d . . . . .
C56 C 0.2526(7) 1.1126(6) 0.8129(4) 0.059(2) Uani 1 1 d . . . . .
O2 O 1.1639(5) 0.3344(4) 0.6281(3) 0.090(2) Uani 1 1 d . . . . .
O1 O 0.8093(7) 0.1442(4) 0.5989(3) 0.092(2) Uani 1 1 d . . . . .
N9 N 0.6428(6) 0.6314(4) 0.9947(3) 0.0555(16) Uani 1 1 d . U . . .
C77 C 0.6207(6) 0.3322(4) 0.7601(3) 0.0433(16) Uani 1 1 d . . . . .
C11 C 0.8426(6) 0.4661(4) 0.6268(3) 0.0426(16) Uani 1 1 d . . . . .
H11 H 0.835103 0.486942 0.667600 0.051 Uiso 1 1 calc R U . . .
C68 C 0.7023(6) 0.4489(4) 0.8591(3) 0.0420(16) Uani 1 1 d . . . . .
C16 C 0.6672(6) 0.5591(4) 0.6137(3) 0.0431(16) Uani 1 1 d . . . . .
C9 C 0.8357(6) 0.4676(5) 0.4596(3) 0.0434(16) Uani 1 1 d . . . . .
H9 H 0.815933 0.514951 0.444462 0.052 Uiso 1 1 calc R U . . .
C17 C 0.5652(7) 0.4810(5) 0.6001(3) 0.0480(17) Uani 1 1 d . . . . .
C10 C 0.8410(5) 0.4558(4) 0.5226(3) 0.0388(15) Uani 1 1 d . . . . .
C88 C 0.6854(6) 0.6249(4) 0.6661(3) 0.0423(16) Uani 1 1 d . . . . .
C79 C 0.9431(6) 0.4330(4) 0.8318(3) 0.0410(16) Uani 1 1 d . . . . .
C3 C 0.8870(6) 0.3314(5) 0.4434(3) 0.0440(16) Uani 1 1 d . . . . .
C1 C 0.8742(6) 0.3870(4) 0.5482(3) 0.0400(15) Uani 1 1 d . . . . .
C50 C 0.2694(6) 0.8364(4) 0.8986(3) 0.0436(16) Uani 1 1 d . . . . .
O8 O -0.0473(16) 0.951(3) 0.7240(12) 0.067(6) Uani 0.46(7) 1 d D U P A 1
C65 C 0.6629(6) 0.5701(4) 0.9480(3) 0.0436(16) Uani 1 1 d . . . . .
C33 C 0.2498(6) 0.9975(5) 0.6600(3) 0.0446(17) Uani 1 1 d . . . . .
C60 C 0.5299(6) 0.8408(4) 0.9355(3) 0.0434(16) Uani 1 1 d . . . . .
C78 C 0.8228(6) 0.3871(4) 0.7921(3) 0.0411(16) Uani 1 1 d . . . . .
C8 C 0.8612(6) 0.4052(5) 0.4188(3) 0.0440(16) Uani 1 1 d . . . . .
C20 C 0.5999(6) 0.6110(5) 0.7059(3) 0.0455(17) Uani 1 1 d . . . . .
C59 C 0.4908(6) 0.7587(5) 0.8965(3) 0.0460(17) Uani 1 1 d . . . . .
H59 H 0.438067 0.749239 0.856939 0.055 Uiso 1 1 calc R U . . .
C43 C 0.5698(6) 0.9918(4) 0.9012(3) 0.0444(16) Uani 1 1 d . . . . .
C32 C 0.3513(6) 0.9256(5) 0.7107(3) 0.0499(17) Uani 1 1 d . . . . .
H32 H 0.383059 0.898896 0.742921 0.060 Uiso 1 1 calc R U . . .
C48 C 0.4949(6) 1.0314(5) 0.8672(3) 0.0455(17) Uani 1 1 d . . . . .
C49 C 0.3753(6) 0.9073(4) 0.8902(3) 0.0405(16) Uani 1 1 d . . . . .
C23 C 0.5385(6) 0.7880(5) 0.6960(3) 0.0473(17) Uani 1 1 d . . . . .
C70 C 0.7275(6) 0.5989(5) 0.9005(3) 0.0480(17) Uani 1 1 d . . . . .
H70 H 0.758719 0.659688 0.898732 0.058 Uiso 1 1 calc R U . . .
C69 C 0.7458(6) 0.5389(4) 0.8566(3) 0.0445(16) Uani 1 1 d . . . . .
H69 H 0.787818 0.559191 0.824770 0.053 Uiso 1 1 calc R U . . .
C35 C 0.3082(7) 0.9870(5) 0.5546(3) 0.0547(19) Uani 1 1 d . . . . .
H35 H 0.350326 0.966100 0.527483 0.066 Uiso 1 1 calc R U . . .
C51 C 0.1637(6) 0.8087(5) 0.8501(3) 0.0454(17) Uani 1 1 d . . . . .
C22 C 0.6231(6) 0.7766(5) 0.7463(3) 0.0447(17) Uani 1 1 d . . . . .
C34 C 0.3139(6) 0.9693(4) 0.6173(3) 0.0454(16) Uani 1 1 d . . . . .
C76 C 0.4958(7) 0.3083(5) 0.7533(4) 0.0576(19) Uani 1 1 d . . . . .
H76 H 0.460660 0.327716 0.784998 0.069 Uiso 1 1 calc R U . . .
C61 C 0.6078(7) 0.8533(5) 0.9948(3) 0.0536(19) Uani 1 1 d . . . . .
H61 H 0.633680 0.907950 1.021885 0.064 Uiso 1 1 calc R U . . .
C84 C 1.0407(6) 0.4679(5) 0.8009(3) 0.0455(16) Uani 1 1 d . . . . .
C27 C 0.7124(6) 0.8514(5) 0.7848(4) 0.0522(18) Uani 1 1 d . . . . .
C21 C 0.6160(7) 0.6847(4) 0.7615(4) 0.0522(18) Uani 1 1 d . . . . .
H21A H 0.549150 0.663934 0.783170 0.063 Uiso 1 1 calc R U . . .
H21B H 0.689576 0.691227 0.792217 0.063 Uiso 1 1 calc R U . . .
C55 C 0.2680(7) 0.7980(5) 0.9545(4) 0.0540(19) Uani 1 1 d . . . . .
H55 H 0.336782 0.818270 0.987576 0.065 Uiso 1 1 calc R U . . .
C7 C 0.8617(7) 0.4127(6) 0.3527(3) 0.061(2) Uani 1 1 d . . . . .
H7 H 0.849836 0.462084 0.336728 0.073 Uiso 1 1 calc R U . . .
C46 C 0.6680(8) 1.1495(6) 0.8597(4) 0.069(2) Uani 1 1 d . . . . .
H46 H 0.703399 1.203790 0.846350 0.083 Uiso 1 1 calc R U . . .
C66 C 0.6190(7) 0.4796(5) 0.9497(3) 0.056(2) Uani 1 1 d . . . . .
H66 H 0.574953 0.459214 0.980694 0.067 Uiso 1 1 calc R U . . .
C58 C 0.1381(7) 0.9961(5) 0.8825(4) 0.060(2) Uani 1 1 d . . . . .
C62 C 0.6473(7) 0.7850(5) 1.0139(3) 0.058(2) Uani 1 1 d . . . . .
H62 H 0.700362 0.794714 1.053407 0.070 Uiso 1 1 calc R U . . .
C2 C 0.8959(6) 0.3233(5) 0.5084(3) 0.0452(16) Uani 1 1 d . . . . .
H2 H 0.915808 0.276555 0.524415 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5029(7) 0.5311(5) 0.6956(4) 0.0530(18) Uani 1 1 d . . . . .
C72 C 0.6741(6) 0.3034(4) 0.7134(3) 0.0437(16) Uani 1 1 d . . . . .
C36 C 0.2363(6) 1.0376(4) 0.5334(3) 0.059(2) Uani 1 1 d D . . . .
C18 C 0.4876(7) 0.4689(5) 0.6420(4) 0.0532(18) Uani 1 1 d . . . . .
H18 H 0.421275 0.416326 0.634071 0.064 Uiso 1 1 calc R U . . .
C47 C 0.5440(7) 1.1118(5) 0.8454(4) 0.0561(19) Uani 1 1 d . . . . .
H47 H 0.495323 1.138680 0.822378 0.067 Uiso 1 1 calc R U . . .
C67 C 0.6390(7) 0.4180(5) 0.9061(3) 0.0539(19) Uani 1 1 d . . . . .
H67 H 0.610372 0.357259 0.908498 0.065 Uiso 1 1 calc R U . . .
C42 C 0.1807(6) 1.0484(5) 0.6398(4) 0.0549(19) Uani 1 1 d . . . . .
H42 H 0.139323 1.068899 0.667576 0.066 Uiso 1 1 calc R U . . .
C24 C 0.5525(7) 0.8744(5) 0.6820(4) 0.054(2) Uani 1 1 d . . . . .
C63 C 0.6090(6) 0.7026(5) 0.9749(3) 0.0464(17) Uani 1 1 d . . . . .
C85 C 0.8601(8) 0.2126(6) 0.6343(4) 0.062(2) Uani 1 1 d . . . . .
C64 C 0.5292(6) 0.6911(4) 0.9158(3) 0.0453(17) Uani 1 1 d . . . . .
H64 H 0.501627 0.636236 0.888876 0.054 Uiso 1 1 calc R U . . .
C44 C 0.6933(7) 1.0293(5) 0.9151(4) 0.058(2) Uani 1 1 d . . . . .
H44 H 0.742325 1.002591 0.938092 0.070 Uiso 1 1 calc R U . . .
C6 C 0.8793(7) 0.3487(7) 0.3125(4) 0.070(2) Uani 1 1 d . . . . .
H6 H 0.877772 0.354479 0.269327 0.084 Uiso 1 1 calc R U . . .
C4 C 0.9019(6) 0.2644(5) 0.3982(3) 0.0531(18) Uani 1 1 d . . . . .
H4 H 0.913345 0.213630 0.412058 0.064 Uiso 1 1 calc R U . . .
C45 C 0.7421(8) 1.1103(6) 0.8928(4) 0.066(2) Uani 1 1 d . . . . .
H45 H 0.825698 1.137905 0.900552 0.080 Uiso 1 1 calc R U . . .
C75 C 0.4278(7) 0.2542(5) 0.6967(4) 0.067(2) Uani 1 1 d . . . . .
H75 H 0.343748 0.236494 0.689782 0.081 Uiso 1 1 calc R U . . .
C15 C 0.7960(6) 0.7082(5) 0.6808(4) 0.057(2) Uani 1 1 d . . . . .
H15A H 0.859126 0.696718 0.662567 0.086 Uiso 1 1 calc R U . . .
H15B H 0.823373 0.725235 0.726719 0.086 Uiso 1 1 calc R U . . .
H15C H 0.776136 0.755685 0.662549 0.086 Uiso 1 1 calc R U . . .
C80 C 0.9635(7) 0.4422(5) 0.8996(3) 0.0530(19) Uani 1 1 d . . . . .
H80 H 0.899920 0.417261 0.919748 0.064 Uiso 1 1 calc R U . . .
C12 C 0.7587(6) 0.5704(5) 0.5696(3) 0.0470(17) Uani 1 1 d . . . . .
H12A H 0.717154 0.564618 0.525269 0.056 Uiso 1 1 calc R U . . .
H12B H 0.819162 0.629757 0.581494 0.056 Uiso 1 1 calc R U . . .
C54 C 0.1680(8) 0.7313(6) 0.9623(5) 0.070(2) Uani 1 1 d . . . . .
H54 H 0.167938 0.707319 1.000507 0.084 Uiso 1 1 calc R U . . .
C83 C 1.1534(7) 0.5199(5) 0.8403(3) 0.0539(19) Uani 1 1 d . . . . .
H83 H 1.217177 0.547905 0.821153 0.065 Uiso 1 1 calc R U . . .
C73 C 0.6030(7) 0.2494(5) 0.6570(4) 0.060(2) Uani 1 1 d . . . . .
H73 H 0.637349 0.229971 0.624947 0.071 Uiso 1 1 calc R U . . .
O4 O 1.0275(8) 0.2259(6) 0.7912(4) 0.130(3) Uani 1 1 d . . . . .
C81 C 1.0788(8) 0.4887(6) 0.9363(4) 0.069(2) Uani 1 1 d . . . . .
H81 H 1.093763 0.492011 0.980942 0.082 Uiso 1 1 calc R U . . .
C57 C 0.045(2) 0.963(3) 0.7567(19) 0.049(6) Uani 0.46(7) 1 d D U P A 1
C13 C 0.5400(8) 0.4091(5) 0.5428(4) 0.068(2) Uani 1 1 d . . . . .
H13A H 0.544812 0.435828 0.504315 0.101 Uiso 1 1 calc R U . . .
H13B H 0.460291 0.366329 0.538429 0.101 Uiso 1 1 calc R U . . .
H13C H 0.598820 0.379676 0.549361 0.101 Uiso 1 1 calc R U . . .
C87 C 0.9978(9) 0.2646(7) 0.7524(5) 0.081(3) Uani 1 1 d . . . . .
C53 C 0.0660(8) 0.6997(6) 0.9119(5) 0.078(3) Uani 1 1 d . . . . .
H53 H -0.001422 0.652639 0.915637 0.094 Uiso 1 1 calc R U . . .
C41 C 0.1731(6) 1.0692(4) 0.5768(4) 0.060(2) Uani 1 1 d D . . . .
C74 C 0.4793(8) 0.2253(5) 0.6499(4) 0.066(2) Uani 1 1 d . . . . .
H74 H 0.429341 0.188430 0.612458 0.079 Uiso 1 1 calc R U . . .
C82 C 1.1715(7) 0.5303(6) 0.9061(4) 0.063(2) Uani 1 1 d . . . . .
H82 H 1.246797 0.565623 0.930919 0.075 Uiso 1 1 calc R U . . .
C26 C 0.7209(8) 0.9352(5) 0.7686(4) 0.065(2) Uani 1 1 d . . . . .
H26 H 0.781957 0.984891 0.793472 0.078 Uiso 1 1 calc R U . . .
C14 C 0.4135(7) 0.5088(5) 0.7389(4) 0.066(2) Uani 1 1 d . . . . .
H14A H 0.374745 0.552990 0.740683 0.100 Uiso 1 1 calc R U . . .
H14B H 0.455137 0.508130 0.781504 0.100 Uiso 1 1 calc R U . . .
H14C H 0.353528 0.451049 0.722194 0.100 Uiso 1 1 calc R U . . .
C52 C 0.0651(7) 0.7380(5) 0.8571(5) 0.063(2) Uani 1 1 d . . . . .
H52 H -0.003147 0.716084 0.823734 0.076 Uiso 1 1 calc R U . . .
C5 C 0.8992(7) 0.2756(6) 0.3349(4) 0.063(2) Uani 1 1 d . . . . .
H5 H 0.911131 0.232894 0.306575 0.076 Uiso 1 1 calc R U . . .
C25 C 0.6452(8) 0.9484(5) 0.7184(4) 0.061(2) Uani 1 1 d . . . . .
C30 C 0.4647(8) 0.8883(6) 0.6273(4) 0.068(2) Uani 1 1 d . . . . .
H30A H 0.509536 0.929582 0.602223 0.082 Uiso 1 1 calc R U . . .
H30B H 0.421113 0.831846 0.599038 0.082 Uiso 1 1 calc R U . . .
C29 C 0.4331(7) 0.7103(6) 0.6584(4) 0.072(2) Uani 1 1 d . . . . .
H29A H 0.451145 0.691469 0.618268 0.108 Uiso 1 1 calc R U . . .
H29B H 0.362628 0.727747 0.649937 0.108 Uiso 1 1 calc R U . . .
H29C H 0.417830 0.661780 0.682856 0.108 Uiso 1 1 calc R U . . .
C86 C 1.0800(7) 0.3295(5) 0.6498(4) 0.0551(19) Uani 1 1 d . . . . .
C28 C 0.8001(7) 0.8463(6) 0.8432(4) 0.075(3) Uani 1 1 d . . . . .
H28A H 0.755827 0.817674 0.873632 0.113 Uiso 1 1 calc R U . . .
H28B H 0.852146 0.905514 0.863002 0.113 Uiso 1 1 calc R U . . .
H28C H 0.848189 0.812322 0.830240 0.113 Uiso 1 1 calc R U . . .
C71 C 0.7071(11) 0.6420(7) 1.0612(4) 0.103(4) Uani 1 1 d . U . . .
H71A H 0.710890 0.585286 1.070714 0.155 Uiso 1 1 calc R U . . .
H71B H 0.664879 0.663773 1.089870 0.155 Uiso 1 1 calc R U . . .
H71C H 0.787729 0.683854 1.066759 0.155 Uiso 1 1 calc R U . . .
C31 C 0.6611(10) 1.0412(6) 0.7019(5) 0.097(3) Uani 1 1 d . . . . .
H31A H 0.670259 1.042148 0.657999 0.145 Uiso 1 1 calc R U . . .
H31B H 0.731900 1.083661 0.730144 0.145 Uiso 1 1 calc R U . . .
H31C H 0.591147 1.056503 0.707103 0.145 Uiso 1 1 calc R U . . .
C40 C 0.0990(11) 1.1220(6) 0.5602(14) 0.091(4) Uani 0.61(7) 1 d D U P B 1
H40 H 0.059478 1.141086 0.589709 0.109 Uiso 0.61(7) 1 calc R U P B 1
C37 C 0.2164(18) 1.0652(11) 0.4721(7) 0.086(4) Uani 0.61(7) 1 d D U P B 1
H37 H 0.254717 1.047312 0.441393 0.104 Uiso 0.61(7) 1 calc R U P B 1
C38 C 0.1495(19) 1.1133(11) 0.4549(12) 0.089(5) Uani 0.61(7) 1 d D U P B 1
H38 H 0.141729 1.127839 0.413425 0.107 Uiso 0.61(7) 1 calc R U P B 1
C39 C 0.0882(18) 1.1435(10) 0.4993(14) 0.096(5) Uani 0.61(7) 1 d D U P B 1
H39 H 0.040857 1.177953 0.486839 0.115 Uiso 0.61(7) 1 calc R U P B 1
C57A C 0.059(2) 0.992(2) 0.7556(17) 0.052(5) Uani 0.54(7) 1 d D U P A 2
O8A O -0.0320(18) 0.993(3) 0.7277(11) 0.065(6) Uani 0.54(7) 1 d D U P A 2
C40A C 0.1095(16) 1.1189(9) 0.5440(16) 0.087(5) Uani 0.39(7) 1 d D U P B 2
H40A H 0.064116 1.143665 0.566535 0.104 Uiso 0.39(7) 1 calc R U P B 2
C37A C 0.238(2) 1.0521(16) 0.4675(8) 0.085(5) Uani 0.39(7) 1 d D U P B 2
H37A H 0.282435 1.028464 0.443580 0.102 Uiso 0.39(7) 1 calc R U P B 2
C38A C 0.174(3) 1.1005(17) 0.4420(13) 0.094(6) Uani 0.39(7) 1 d D U P B 2
H38A H 0.171500 1.112048 0.399866 0.112 Uiso 0.39(7) 1 calc R U P B 2
C39A C 0.110(3) 1.1330(14) 0.4832(16) 0.092(6) Uani 0.39(7) 1 d D U P B 2
H39A H 0.064492 1.166788 0.466542 0.110 Uiso 0.39(7) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C85 Re1 C86 88.3(3) . . ?
C85 Re1 C87 88.8(4) . . ?
C86 Re1 C87 90.0(3) . . ?
C85 Re1 O3 175.0(3) . . ?
C86 Re1 O3 92.9(3) . . ?
C87 Re1 O3 96.1(3) . . ?
C85 Re1 N3 93.7(3) . . ?
C86 Re1 N3 92.6(3) . . ?
C87 Re1 N3 176.4(3) . . ?
O3 Re1 N3 81.42(18) . . ?
C85 Re1 N5 99.6(3) . . ?
C86 Re1 N5 172.1(3) . . ?
C87 Re1 N5 91.3(3) . . ?
O3 Re1 N5 79.22(18) . . ?
N3 Re1 N5 85.69(19) . . ?
C56 Re2 C57A 82.7(11) . . ?
C56 Re2 C57 95.7(14) . . ?
C56 Re2 C58 88.2(3) . . ?
C57A Re2 C58 89.0(13) . . ?
C57 Re2 C58 87.3(14) . . ?
C56 Re2 O5 177.2(2) . . ?
C57A Re2 O5 98.9(11) . . ?
C57 Re2 O5 86.0(14) . . ?
C58 Re2 O5 94.1(3) . . ?
C56 Re2 N7 99.0(3) . . ?
C57A Re2 N7 177.1(12) . . ?
C57 Re2 N7 165.3(14) . . ?
C58 Re2 N7 93.5(3) . . ?
O5 Re2 N7 79.27(19) . . ?
C56 Re2 N1 94.6(3) . . ?
C57A Re2 N1 90.9(12) . . ?
C57 Re2 N1 92.0(14) . . ?
C58 Re2 N1 177.2(3) . . ?
O5 Re2 N1 83.16(19) . . ?
N7 Re2 N1 86.54(19) . . ?
C84 O3 Re1 119.5(4) . . ?
C51 O5 Re2 119.0(4) . . ?
C78 N6 C77 107.2(5) . . ?
C78 N6 C68 127.0(6) . . ?
C77 N6 C68 123.1(5) . . ?
C11 N4 C10 107.4(5) . . ?
C11 N4 C12 126.7(5) . . ?
C10 N4 C12 125.0(5) . . ?
C49 N7 C48 106.4(5) . . ?
C49 N7 Re2 123.0(4) . . ?
C48 N7 Re2 130.4(4) . . ?
C11 N3 C1 105.2(5) . . ?
C11 N3 Re1 126.6(4) . . ?
C1 N3 Re1 128.0(4) . . ?
C78 N5 C72 106.9(5) . . ?
C78 N5 Re1 122.3(5) . . ?
C72 N5 Re1 130.8(4) . . ?
C32 N1 C33 106.6(5) . . ?
C32 N1 Re2 125.6(5) . . ?
C33 N1 Re2 127.8(4) . . ?
C49 N8 C43 107.8(5) . . ?
C49 N8 C60 126.0(6) . . ?
C43 N8 C60 124.5(6) . . ?
C32 N2 C34 107.2(5) . . ?
C32 N2 C30 127.7(6) . . ?
C34 N2 C30 124.9(6) . . ?
O7 C56 Re2 179.3(8) . . ?
C63 N9 C65 119.6(5) . . ?
C63 N9 C71 118.1(6) . . ?
C65 N9 C71 116.9(6) . . ?
C72 C77 C76 122.8(7) . . ?
C72 C77 N6 105.9(6) . . ?
C76 C77 N6 131.3(6) . . ?
N3 C11 N4 113.8(5) . . ?
N3 C11 H11 123.1 . . ?
N4 C11 H11 123.1 . . ?
C69 C68 C67 120.3(6) . . ?
C69 C68 N6 119.6(6) . . ?
C67 C68 N6 120.0(6) . . ?
C88 C16 C17 121.0(6) . . ?
C88 C16 C12 120.7(6) . . ?
C17 C16 C12 118.2(6) . . ?
C10 C9 C8 117.1(6) . . ?
C10 C9 H9 121.5 . . ?
C8 C9 H9 121.5 . . ?
C18 C17 C16 117.8(6) . . ?
C18 C17 C13 119.3(7) . . ?
C16 C17 C13 122.9(7) . . ?
C9 C10 N4 131.7(6) . . ?
C9 C10 C1 123.6(6) . . ?
N4 C10 C1 104.8(5) . . ?
C16 C88 C20 118.8(6) . . ?
C16 C88 C15 120.7(6) . . ?
C20 C88 C15 120.5(6) . . ?
C80 C79 C84 120.2(7) . . ?
C80 C79 C78 121.1(6) . . ?
C84 C79 C78 118.6(6) . . ?
C2 C3 C8 121.5(6) . . ?
C2 C3 C4 120.7(7) . . ?
C8 C3 C4 117.7(6) . . ?
C2 C1 C10 120.2(6) . . ?
C2 C1 N3 131.0(6) . . ?
C10 C1 N3 108.8(5) . . ?
C55 C50 C51 119.0(7) . . ?
C55 C50 C49 121.9(6) . . ?
C51 C50 C49 119.0(6) . . ?
C66 C65 C70 118.0(6) . . ?
C66 C65 N9 119.9(6) . . ?
C70 C65 N9 122.1(6) . . ?
N1 C33 C42 132.8(6) . . ?
N1 C33 C34 108.2(6) . . ?
C42 C33 C34 119.0(7) . . ?
C59 C60 C61 118.8(6) . . ?
C59 C60 N8 120.6(6) . . ?
C61 C60 N8 120.6(6) . . ?
N5 C78 N6 110.4(6) . . ?
N5 C78 C79 125.0(6) . . ?
N6 C78 C79 124.5(6) . . ?
C9 C8 C7 121.7(7) . . ?
C9 C8 C3 119.7(6) . . ?
C7 C8 C3 118.6(6) . . ?
C19 C20 C88 120.7(6) . . ?
C19 C20 C21 120.3(6) . . ?
C88 C20 C21 119.1(7) . . ?
C64 C59 C60 120.4(6) . . ?
C64 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C44 C43 C48 122.6(7) . . ?
C44 C43 N8 131.7(7) . . ?
C48 C43 N8 105.7(6) . . ?
N1 C32 N2 112.3(6) . . ?
N1 C32 H32 123.9 . . ?
N2 C32 H32 123.9 . . ?
C47 C48 C43 120.6(7) . . ?
C47 C48 N7 130.6(6) . . ?
C43 C48 N7 108.8(6) . . ?
N7 C49 N8 111.3(6) . . ?
N7 C49 C50 125.2(6) . . ?
N8 C49 C50 123.4(6) . . ?
C24 C23 C22 119.0(7) . . ?
C24 C23 C29 119.6(7) . . ?
C22 C23 C29 121.4(6) . . ?
C69 C70 C65 121.0(6) . . ?
C69 C70 H70 119.5 . . ?
C65 C70 H70 119.5 . . ?
C70 C69 C68 120.4(6) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C34 C35 C36 117.5(7) . . ?
C34 C35 H35 121.2 . . ?
C36 C35 H35 121.2 . . ?
O5 C51 C52 119.9(7) . . ?
O5 C51 C50 121.5(6) . . ?
C52 C51 C50 118.6(7) . . ?
C27 C22 C23 119.7(6) . . ?
C27 C22 C21 118.9(7) . . ?
C23 C22 C21 121.3(7) . . ?
N2 C34 C35 130.6(6) . . ?
N2 C34 C33 105.8(6) . . ?
C35 C34 C33 123.7(7) . . ?
C75 C76 C77 115.6(7) . . ?
C75 C76 H76 122.2 . . ?
C77 C76 H76 122.2 . . ?
C62 C61 C60 120.6(6) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
O3 C84 C83 120.4(6) . . ?
O3 C84 C79 122.2(6) . . ?
C83 C84 C79 117.4(6) . . ?
C26 C27 C22 118.2(7) . . ?
C26 C27 C28 118.3(7) . . ?
C22 C27 C28 123.5(7) . . ?
C22 C21 C20 118.6(6) . . ?
C22 C21 H21A 107.7 . . ?
C20 C21 H21A 107.7 . . ?
C22 C21 H21B 107.7 . . ?
C20 C21 H21B 107.7 . . ?
H21A C21 H21B 107.1 . . ?
C54 C55 C50 121.7(8) . . ?
C54 C55 H55 119.1 . . ?
C50 C55 H55 119.1 . . ?
C6 C7 C8 121.2(8) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C47 C46 C45 122.8(8) . . ?
C47 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
C65 C66 C67 121.7(7) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 H66 119.2 . . ?
O6 C58 Re2 176.9(8) . . ?
C63 C62 C61 120.9(7) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C1 C2 C3 117.7(6) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C18 C19 C20 118.0(7) . . ?
C18 C19 C14 118.4(7) . . ?
C20 C19 C14 123.6(7) . . ?
C73 C72 C77 120.1(7) . . ?
C73 C72 N5 130.3(7) . . ?
C77 C72 N5 109.5(6) . . ?
C35 C36 C37 128.4(14) . . ?
C35 C36 C37A 112.4(18) . . ?
C35 C36 C41 119.6(7) . . ?
C37 C36 C41 112.0(14) . . ?
C37A C36 C41 128.0(18) . . ?
C17 C18 C19 123.5(7) . . ?
C17 C18 H18 118.3 . . ?
C19 C18 H18 118.3 . . ?
C46 C47 C48 116.7(7) . . ?
C46 C47 H47 121.6 . . ?
C48 C47 H47 121.6 . . ?
C68 C67 C66 118.7(7) . . ?
C68 C67 H67 120.6 . . ?
C66 C67 H67 120.6 . . ?
C33 C42 C41 119.5(7) . . ?
C33 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C25 C24 C23 121.0(7) . . ?
C25 C24 C30 118.9(7) . . ?
C23 C24 C30 120.2(8) . . ?
C62 C63 N9 121.8(6) . . ?
C62 C63 C64 117.5(6) . . ?
N9 C63 C64 120.6(6) . . ?
O1 C85 Re1 176.5(7) . . ?
C59 C64 C63 121.7(6) . . ?
C59 C64 H64 119.1 . . ?
C63 C64 H64 119.1 . . ?
C43 C44 C45 116.4(7) . . ?
C43 C44 H44 121.8 . . ?
C45 C44 H44 121.8 . . ?
C7 C6 C5 120.8(8) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C5 C4 C3 120.1(7) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C46 C45 C44 120.9(8) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C74 C75 C76 122.4(8) . . ?
C74 C75 H75 118.8 . . ?
C76 C75 H75 118.8 . . ?
C88 C15 H15A 109.5 . . ?
C88 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C88 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C81 C80 C79 119.8(7) . . ?
C81 C80 H80 120.1 . . ?
C79 C80 H80 120.1 . . ?
N4 C12 C16 111.1(5) . . ?
N4 C12 H12A 109.4 . . ?
C16 C12 H12A 109.4 . . ?
N4 C12 H12B 109.4 . . ?
C16 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C55 C54 C53 118.8(8) . . ?
C55 C54 H54 120.6 . . ?
C53 C54 H54 120.6 . . ?
C82 C83 C84 121.6(7) . . ?
C82 C83 H83 119.2 . . ?
C84 C83 H83 119.2 . . ?
C74 C73 C72 117.5(7) . . ?
C74 C73 H73 121.2 . . ?
C72 C73 H73 121.2 . . ?
C82 C81 C80 119.7(7) . . ?
C82 C81 H81 120.2 . . ?
C80 C81 H81 120.2 . . ?
O8 C57 Re2 176(4) . . ?
C17 C13 H13A 109.5 . . ?
C17 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C17 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C87 Re1 177.6(11) . . ?
C52 C53 C54 120.1(8) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C42 C41 C40A 131.2(18) . . ?
C42 C41 C40 115.5(14) . . ?
C42 C41 C36 120.7(7) . . ?
C40A C41 C36 108.2(18) . . ?
C40 C41 C36 123.9(14) . . ?
C75 C74 C73 121.6(8) . . ?
C75 C74 H74 119.2 . . ?
C73 C74 H74 119.2 . . ?
C83 C82 C81 120.8(7) . . ?
C83 C82 H82 119.6 . . ?
C81 C82 H82 119.6 . . ?
C25 C26 C27 123.7(8) . . ?
C25 C26 H26 118.2 . . ?
C27 C26 H26 118.2 . . ?
C19 C14 H14A 109.5 . . ?
C19 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C19 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C53 C52 C51 121.4(8) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C6 C5 C4 121.4(7) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C26 C25 C24 118.2(7) . . ?
C26 C25 C31 121.3(9) . . ?
C24 C25 C31 120.5(9) . . ?
N2 C30 C24 111.8(6) . . ?
N2 C30 H30A 109.2 . . ?
C24 C30 H30A 109.2 . . ?
N2 C30 H30B 109.2 . . ?
C24 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C86 Re1 178.5(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N9 C71 H71A 109.5 . . ?
N9 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N9 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C39 C40 C41 117.6(13) . . ?
C39 C40 H40 121.2 . . ?
C41 C40 H40 121.2 . . ?
C38 C37 C36 126.1(15) . . ?
C38 C37 H37 117.0 . . ?
C36 C37 H37 117.0 . . ?
C37 C38 C39 120.3(13) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 120.1(13) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
O8A C57A Re2 176(3) . . ?
C39A C40A C41 124.8(18) . . ?
C39A C40A H40A 117.6 . . ?
C41 C40A H40A 117.6 . . ?
C38A C37A C36 118.1(17) . . ?
C38A C37A H37A 120.9 . . ?
C36 C37A H37A 120.9 . . ?
C37A C38A C39A 115.8(15) . . ?
C37A C38A H38A 122.1 . . ?
C39A C38A H38A 122.1 . . ?
C40A C39A C38A 125.1(16) . . ?
C40A C39A H39A 117.4 . . ?
C38A C39A H39A 117.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C85 1.878(9) . ?
Re1 C86 1.901(8) . ?
Re1 C87 1.919(10) . ?
Re1 O3 2.117(5) . ?
Re1 N3 2.181(5) . ?
Re1 N5 2.190(5) . ?
Re2 C56 1.891(9) . ?
Re2 C57A 1.907(13) . ?
Re2 C57 1.910(13) . ?
Re2 C58 1.935(8) . ?
Re2 O5 2.118(5) . ?
Re2 N7 2.204(5) . ?
Re2 N1 2.229(5) . ?
O3 C84 1.301(8) . ?
O5 C51 1.329(8) . ?
N6 C78 1.379(8) . ?
N6 C77 1.404(8) . ?
N6 C68 1.449(7) . ?
N4 C11 1.339(8) . ?
N4 C10 1.398(7) . ?
N4 C12 1.465(8) . ?
N7 C49 1.326(8) . ?
N7 C48 1.414(9) . ?
N3 C11 1.309(8) . ?
N3 C1 1.407(8) . ?
N5 C78 1.342(8) . ?
N5 C72 1.387(8) . ?
N1 C32 1.307(8) . ?
N1 C33 1.375(9) . ?
O7 C56 1.166(9) . ?
N8 C49 1.374(8) . ?
N8 C43 1.396(9) . ?
N8 C60 1.439(8) . ?
O6 C58 1.124(9) . ?
N2 C32 1.356(8) . ?
N2 C34 1.366(8) . ?
N2 C30 1.473(8) . ?
O2 C86 1.153(9) . ?
O1 C85 1.183(10) . ?
N9 C63 1.398(8) . ?
N9 C65 1.433(8) . ?
N9 C71 1.459(10) . ?
C77 C72 1.385(9) . ?
C77 C76 1.390(10) . ?
C11 H11 0.9300 . ?
C68 C69 1.374(9) . ?
C68 C67 1.386(9) . ?
C16 C88 1.398(9) . ?
C16 C17 1.402(10) . ?
C16 C12 1.533(9) . ?
C9 C10 1.365(9) . ?
C9 C8 1.402(9) . ?
C9 H9 0.9300 . ?
C17 C18 1.373(10) . ?
C17 C13 1.514(10) . ?
C10 C1 1.406(9) . ?
C88 C20 1.410(9) . ?
C88 C15 1.507(10) . ?
C79 C80 1.408(9) . ?
C79 C84 1.417(9) . ?
C79 C78 1.452(9) . ?
C3 C2 1.389(9) . ?
C3 C8 1.432(10) . ?
C3 C4 1.447(9) . ?
C1 C2 1.380(8) . ?
C50 C55 1.388(10) . ?
C50 C51 1.404(9) . ?
C50 C49 1.453(9) . ?
O8 C57 1.147(14) . ?
C65 C66 1.378(10) . ?
C65 C70 1.396(9) . ?
C33 C42 1.377(9) . ?
C33 C34 1.411(9) . ?
C60 C59 1.380(9) . ?
C60 C61 1.390(9) . ?
C8 C7 1.422(9) . ?
C20 C19 1.392(10) . ?
C20 C21 1.530(9) . ?
C59 C64 1.370(9) . ?
C59 H59 0.9300 . ?
C43 C44 1.367(10) . ?
C43 C48 1.395(9) . ?
C32 H32 0.9300 . ?
C48 C47 1.389(10) . ?
C23 C24 1.404(10) . ?
C23 C22 1.408(9) . ?
C23 C29 1.497(11) . ?
C70 C69 1.370(9) . ?
C70 H70 0.9300 . ?
C69 H69 0.9300 . ?
C35 C34 1.385(9) . ?
C35 C36 1.403(10) . ?
C35 H35 0.9300 . ?
C51 C52 1.386(10) . ?
C22 C27 1.396(10) . ?
C22 C21 1.512(9) . ?
C76 C75 1.375(11) . ?
C76 H76 0.9300 . ?
C61 C62 1.386(10) . ?
C61 H61 0.9300 . ?
C84 C83 1.405(10) . ?
C27 C26 1.391(11) . ?
C27 C28 1.510(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C55 C54 1.369(11) . ?
C55 H55 0.9300 . ?
C7 C6 1.363(11) . ?
C7 H7 0.9300 . ?
C46 C47 1.372(11) . ?
C46 C45 1.375(11) . ?
C46 H46 0.9300 . ?
C66 C67 1.393(9) . ?
C66 H66 0.9300 . ?
C62 C63 1.385(10) . ?
C62 H62 0.9300 . ?
C2 H2 0.9300 . ?
C19 C18 1.387(10) . ?
C19 C14 1.503(10) . ?
C72 C73 1.380(9) . ?
C36 C37 1.422(14) . ?
C36 C37A 1.444(17) . ?
C36 C41 1.437(11) . ?
C18 H18 0.9300 . ?
C47 H47 0.9300 . ?
C67 H67 0.9300 . ?
C42 C41 1.406(11) . ?
C42 H42 0.9300 . ?
C24 C25 1.389(11) . ?
C24 C30 1.512(11) . ?
C63 C64 1.401(9) . ?
C64 H64 0.9300 . ?
C44 C45 1.401(11) . ?
C44 H44 0.9300 . ?
C6 C5 1.374(12) . ?
C6 H6 0.9300 . ?
C4 C5 1.372(10) . ?
C4 H4 0.9300 . ?
C45 H45 0.9300 . ?
C75 C74 1.372(11) . ?
C75 H75 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C80 C81 1.388(11) . ?
C80 H80 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C54 C53 1.397(12) . ?
C54 H54 0.9300 . ?
C83 C82 1.367(10) . ?
C83 H83 0.9300 . ?
C73 C74 1.376(11) . ?
C73 H73 0.9300 . ?
O4 C87 1.152(10) . ?
C81 C82 1.387(11) . ?
C81 H81 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C53 C52 1.366(12) . ?
C53 H53 0.9300 . ?
C41 C40A 1.414(16) . ?
C41 C40 1.429(14) . ?
C74 H74 0.9300 . ?
C82 H82 0.9300 . ?
C26 C25 1.354(12) . ?
C26 H26 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C52 H52 0.9300 . ?
C5 H5 0.9300 . ?
C25 C31 1.517(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C40 C39 1.367(17) . ?
C40 H40 0.9300 . ?
C37 C38 1.305(16) . ?
C37 H37 0.9300 . ?
C38 C39 1.426(18) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C57A O8A 1.150(13) . ?
C40A C39A 1.335(19) . ?
C40A H40A 0.9300 . ?
C37A C38A 1.338(19) . ?
C37A H37A 0.9300 . ?
C38A C39A 1.42(2) . ?
C38A H38A 0.9300 . ?
C39A H39A 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C78 N6 C77 C72 -0.6(7) . . . . ?
C68 N6 C77 C72 161.9(6) . . . . ?
C78 N6 C77 C76 179.8(7) . . . . ?
C68 N6 C77 C76 -17.8(11) . . . . ?
C1 N3 C11 N4 -1.2(8) . . . . ?
Re1 N3 C11 N4 173.6(4) . . . . ?
C10 N4 C11 N3 -0.8(8) . . . . ?
C12 N4 C11 N3 168.9(6) . . . . ?
C78 N6 C68 C69 53.8(9) . . . . ?
C77 N6 C68 C69 -105.1(7) . . . . ?
C78 N6 C68 C67 -129.9(7) . . . . ?
C77 N6 C68 C67 71.2(9) . . . . ?
C88 C16 C17 C18 -3.8(9) . . . . ?
C12 C16 C17 C18 176.2(6) . . . . ?
C88 C16 C17 C13 178.2(6) . . . . ?
C12 C16 C17 C13 -1.8(9) . . . . ?
C8 C9 C10 N4 -178.3(6) . . . . ?
C8 C9 C10 C1 2.1(10) . . . . ?
C11 N4 C10 C9 -177.2(7) . . . . ?
C12 N4 C10 C9 12.8(11) . . . . ?
C11 N4 C10 C1 2.5(7) . . . . ?
C12 N4 C10 C1 -167.5(6) . . . . ?
C17 C16 C88 C20 1.0(9) . . . . ?
C12 C16 C88 C20 -179.0(5) . . . . ?
C17 C16 C88 C15 179.3(6) . . . . ?
C12 C16 C88 C15 -0.6(9) . . . . ?
C9 C10 C1 C2 -4.2(10) . . . . ?
N4 C10 C1 C2 176.0(6) . . . . ?
C9 C10 C1 N3 176.4(6) . . . . ?
N4 C10 C1 N3 -3.3(7) . . . . ?
C11 N3 C1 C2 -176.4(7) . . . . ?
Re1 N3 C1 C2 8.9(10) . . . . ?
C11 N3 C1 C10 2.8(7) . . . . ?
Re1 N3 C1 C10 -171.9(4) . . . . ?
C63 N9 C65 C66 -137.2(7) . . . . ?
C71 N9 C65 C66 69.2(10) . . . . ?
C63 N9 C65 C70 43.6(10) . . . . ?
C71 N9 C65 C70 -110.0(9) . . . . ?
C32 N1 C33 C42 -177.2(8) . . . . ?
Re2 N1 C33 C42 4.7(11) . . . . ?
C32 N1 C33 C34 -0.4(8) . . . . ?
Re2 N1 C33 C34 -178.5(4) . . . . ?
C49 N8 C60 C59 49.3(9) . . . . ?
C43 N8 C60 C59 -113.8(8) . . . . ?
C49 N8 C60 C61 -131.7(7) . . . . ?
C43 N8 C60 C61 65.2(9) . . . . ?
C72 N5 C78 N6 -0.8(7) . . . . ?
Re1 N5 C78 N6 178.6(4) . . . . ?
C72 N5 C78 C79 177.8(6) . . . . ?
Re1 N5 C78 C79 -2.8(8) . . . . ?
C77 N6 C78 N5 0.8(7) . . . . ?
C68 N6 C78 N5 -160.7(6) . . . . ?
C77 N6 C78 C79 -177.8(6) . . . . ?
C68 N6 C78 C79 20.7(10) . . . . ?
C80 C79 C78 N5 -146.5(6) . . . . ?
C84 C79 C78 N5 32.9(9) . . . . ?
C80 C79 C78 N6 31.9(9) . . . . ?
C84 C79 C78 N6 -148.7(6) . . . . ?
C10 C9 C8 C7 -178.1(6) . . . . ?
C10 C9 C8 C3 2.3(9) . . . . ?
C2 C3 C8 C9 -4.7(10) . . . . ?
C4 C3 C8 C9 174.5(6) . . . . ?
C2 C3 C8 C7 175.7(6) . . . . ?
C4 C3 C8 C7 -5.1(9) . . . . ?
C16 C88 C20 C19 3.6(9) . . . . ?
C15 C88 C20 C19 -174.7(6) . . . . ?
C16 C88 C20 C21 -177.2(6) . . . . ?
C15 C88 C20 C21 4.4(9) . . . . ?
C61 C60 C59 C64 -0.6(10) . . . . ?
N8 C60 C59 C64 178.4(6) . . . . ?
C49 N8 C43 C44 179.4(7) . . . . ?
C60 N8 C43 C44 -14.9(11) . . . . ?
C49 N8 C43 C48 -1.0(7) . . . . ?
C60 N8 C43 C48 164.7(6) . . . . ?
C33 N1 C32 N2 0.4(8) . . . . ?
Re2 N1 C32 N2 178.6(5) . . . . ?
C34 N2 C32 N1 -0.3(9) . . . . ?
C30 N2 C32 N1 174.5(7) . . . . ?
C44 C43 C48 C47 0.4(10) . . . . ?
N8 C43 C48 C47 -179.3(6) . . . . ?
C44 C43 C48 N7 179.7(6) . . . . ?
N8 C43 C48 N7 0.0(7) . . . . ?
C49 N7 C48 C47 -179.8(7) . . . . ?
Re2 N7 C48 C47 5.1(10) . . . . ?
C49 N7 C48 C43 1.0(7) . . . . ?
Re2 N7 C48 C43 -174.0(4) . . . . ?
C48 N7 C49 N8 -1.7(7) . . . . ?
Re2 N7 C49 N8 173.9(4) . . . . ?
C48 N7 C49 C50 176.2(6) . . . . ?
Re2 N7 C49 C50 -8.3(8) . . . . ?
C43 N8 C49 N7 1.7(7) . . . . ?
C60 N8 C49 N7 -163.7(6) . . . . ?
C43 N8 C49 C50 -176.2(6) . . . . ?
C60 N8 C49 C50 18.4(9) . . . . ?
C55 C50 C49 N7 -143.1(7) . . . . ?
C51 C50 C49 N7 33.9(9) . . . . ?
C55 C50 C49 N8 34.5(9) . . . . ?
C51 C50 C49 N8 -148.6(6) . . . . ?
C66 C65 C70 C69 0.6(10) . . . . ?
N9 C65 C70 C69 179.8(6) . . . . ?
C65 C70 C69 C68 -1.2(11) . . . . ?
C67 C68 C69 C70 0.3(11) . . . . ?
N6 C68 C69 C70 176.6(6) . . . . ?
Re2 O5 C51 C52 128.8(6) . . . . ?
Re2 O5 C51 C50 -54.0(7) . . . . ?
C55 C50 C51 O5 176.7(6) . . . . ?
C49 C50 C51 O5 -0.3(9) . . . . ?
C55 C50 C51 C52 -6.1(9) . . . . ?
C49 C50 C51 C52 176.9(6) . . . . ?
C24 C23 C22 C27 5.7(9) . . . . ?
C29 C23 C22 C27 -173.0(6) . . . . ?
C24 C23 C22 C21 -177.0(6) . . . . ?
C29 C23 C22 C21 4.2(10) . . . . ?
C32 N2 C34 C35 -179.9(8) . . . . ?
C30 N2 C34 C35 5.1(13) . . . . ?
C32 N2 C34 C33 0.0(8) . . . . ?
C30 N2 C34 C33 -175.0(7) . . . . ?
C36 C35 C34 N2 -178.6(7) . . . . ?
C36 C35 C34 C33 1.5(11) . . . . ?
N1 C33 C34 N2 0.2(8) . . . . ?
C42 C33 C34 N2 177.6(6) . . . . ?
N1 C33 C34 C35 -179.8(7) . . . . ?
C42 C33 C34 C35 -2.5(11) . . . . ?
C72 C77 C76 C75 -0.3(11) . . . . ?
N6 C77 C76 C75 179.4(7) . . . . ?
C59 C60 C61 C62 1.2(11) . . . . ?
N8 C60 C61 C62 -177.8(7) . . . . ?
Re1 O3 C84 C83 131.5(6) . . . . ?
Re1 O3 C84 C79 -50.7(8) . . . . ?
C80 C79 C84 O3 175.1(6) . . . . ?
C78 C79 C84 O3 -4.3(9) . . . . ?
C80 C79 C84 C83 -7.0(9) . . . . ?
C78 C79 C84 C83 173.6(6) . . . . ?
C23 C22 C27 C26 -5.4(9) . . . . ?
C21 C22 C27 C26 177.3(6) . . . . ?
C23 C22 C27 C28 174.6(6) . . . . ?
C21 C22 C27 C28 -2.7(10) . . . . ?
C27 C22 C21 C20 -134.8(7) . . . . ?
C23 C22 C21 C20 48.0(9) . . . . ?
C19 C20 C21 C22 -123.8(7) . . . . ?
C88 C20 C21 C22 57.0(9) . . . . ?
C51 C50 C55 C54 3.0(10) . . . . ?
C49 C50 C55 C54 179.9(7) . . . . ?
C9 C8 C7 C6 -175.9(7) . . . . ?
C3 C8 C7 C6 3.7(11) . . . . ?
C70 C65 C66 C67 0.7(11) . . . . ?
N9 C65 C66 C67 -178.5(7) . . . . ?
C60 C61 C62 C63 -0.9(12) . . . . ?
C10 C1 C2 C3 1.7(10) . . . . ?
N3 C1 C2 C3 -179.1(6) . . . . ?
C8 C3 C2 C1 2.6(10) . . . . ?
C4 C3 C2 C1 -176.6(6) . . . . ?
C88 C20 C19 C18 -5.2(10) . . . . ?
C21 C20 C19 C18 175.7(6) . . . . ?
C88 C20 C19 C14 175.4(7) . . . . ?
C21 C20 C19 C14 -3.8(11) . . . . ?
C76 C77 C72 C73 0.5(11) . . . . ?
N6 C77 C72 C73 -179.2(6) . . . . ?
C76 C77 C72 N5 179.8(6) . . . . ?
N6 C77 C72 N5 0.1(7) . . . . ?
C78 N5 C72 C73 179.6(7) . . . . ?
Re1 N5 C72 C73 0.3(11) . . . . ?
C78 N5 C72 C77 0.4(7) . . . . ?
Re1 N5 C72 C77 -178.9(4) . . . . ?
C34 C35 C36 C37 179.5(6) . . . . ?
C34 C35 C36 C37A 179.7(6) . . . . ?
C34 C35 C36 C41 0.3(9) . . . . ?
C16 C17 C18 C19 2.2(11) . . . . ?
C13 C17 C18 C19 -179.8(7) . . . . ?
C20 C19 C18 C17 2.2(11) . . . . ?
C14 C19 C18 C17 -178.3(7) . . . . ?
C45 C46 C47 C48 1.1(12) . . . . ?
C43 C48 C47 C46 -0.6(11) . . . . ?
N7 C48 C47 C46 -179.7(7) . . . . ?
C69 C68 C67 C66 1.0(11) . . . . ?
N6 C68 C67 C66 -175.3(6) . . . . ?
C65 C66 C67 C68 -1.5(12) . . . . ?
N1 C33 C42 C41 178.1(7) . . . . ?
C34 C33 C42 C41 1.6(10) . . . . ?
C22 C23 C24 C25 -2.6(9) . . . . ?
C29 C23 C24 C25 176.2(7) . . . . ?
C22 C23 C24 C30 178.6(6) . . . . ?
C29 C23 C24 C30 -2.6(9) . . . . ?
C61 C62 C63 N9 -176.7(7) . . . . ?
C61 C62 C63 C64 0.1(11) . . . . ?
C65 N9 C63 C62 -145.4(7) . . . . ?
C71 N9 C63 C62 7.9(12) . . . . ?
C65 N9 C63 C64 38.0(10) . . . . ?
C71 N9 C63 C64 -168.7(8) . . . . ?
C60 C59 C64 C63 -0.2(10) . . . . ?
C62 C63 C64 C59 0.5(10) . . . . ?
N9 C63 C64 C59 177.3(6) . . . . ?
C48 C43 C44 C45 -0.6(10) . . . . ?
N8 C43 C44 C45 179.0(7) . . . . ?
C8 C7 C6 C5 -1.1(12) . . . . ?
C2 C3 C4 C5 -176.6(7) . . . . ?
C8 C3 C4 C5 4.2(10) . . . . ?
C47 C46 C45 C44 -1.3(13) . . . . ?
C43 C44 C45 C46 1.0(11) . . . . ?
C77 C76 C75 C74 0.2(12) . . . . ?
C84 C79 C80 C81 2.5(10) . . . . ?
C78 C79 C80 C81 -178.1(6) . . . . ?
C11 N4 C12 C16 -30.9(10) . . . . ?
C10 N4 C12 C16 137.1(6) . . . . ?
C88 C16 C12 N4 114.4(6) . . . . ?
C17 C16 C12 N4 -65.6(8) . . . . ?
C50 C55 C54 C53 1.5(12) . . . . ?
O3 C84 C83 C82 -176.6(7) . . . . ?
C79 C84 C83 C82 5.5(10) . . . . ?
C77 C72 C73 C74 -0.6(11) . . . . ?
N5 C72 C73 C74 -179.8(7) . . . . ?
C79 C80 C81 C82 3.8(11) . . . . ?
C55 C54 C53 C52 -2.8(13) . . . . ?
C33 C42 C41 C40A 179.7(6) . . . . ?
C33 C42 C41 C40 179.8(6) . . . . ?
C33 C42 C41 C36 0.2(9) . . . . ?
C35 C36 C41 C42 -1.2(8) . . . . ?
C37 C36 C41 C42 179.6(7) . . . . ?
C37A C36 C41 C42 179.6(7) . . . . ?
C35 C36 C41 C40A 179.2(7) . . . . ?
C37A C36 C41 C40A 0.0(4) . . . . ?
C35 C36 C41 C40 179.2(7) . . . . ?
C37 C36 C41 C40 0.0(3) . . . . ?
C76 C75 C74 C73 -0.3(13) . . . . ?
C72 C73 C74 C75 0.6(12) . . . . ?
C84 C83 C82 C81 0.7(12) . . . . ?
C80 C81 C82 C83 -5.5(12) . . . . ?
C22 C27 C26 C25 1.9(11) . . . . ?
C28 C27 C26 C25 -178.1(7) . . . . ?
C54 C53 C52 C51 -0.5(13) . . . . ?
O5 C51 C52 C53 -177.8(7) . . . . ?
C50 C51 C52 C53 4.9(11) . . . . ?
C7 C6 C5 C4 0.1(12) . . . . ?
C3 C4 C5 C6 -1.7(11) . . . . ?
C27 C26 C25 C24 1.2(11) . . . . ?
C27 C26 C25 C31 -178.3(7) . . . . ?
C23 C24 C25 C26 -0.9(10) . . . . ?
C30 C24 C25 C26 177.9(6) . . . . ?
C23 C24 C25 C31 178.7(6) . . . . ?
C30 C24 C25 C31 -2.5(10) . . . . ?
C32 N2 C30 C24 -15.9(12) . . . . ?
C34 N2 C30 C24 158.1(7) . . . . ?
C25 C24 C30 N2 -75.3(9) . . . . ?
C23 C24 C30 N2 103.5(8) . . . . ?
C42 C41 C40 C39 -179.6(7) . . . . ?
C36 C41 C40 C39 0.0(3) . . . . ?
C35 C36 C37 C38 -179.2(8) . . . . ?
C41 C36 C37 C38 -0.1(7) . . . . ?
C36 C37 C38 C39 0.2(9) . . . . ?
C41 C40 C39 C38 0.1(6) . . . . ?
C37 C38 C39 C40 -0.2(9) . . . . ?
C42 C41 C40A C39A -179.5(8) . . . . ?
C36 C41 C40A C39A 0.0(7) . . . . ?
C35 C36 C37A C38A -179.3(7) . . . . ?
C41 C36 C37A C38A 0.0(7) . . . . ?
C36 C37A C38A C39A 0.0(8) . . . . ?
C41 C40A C39A C38A -0.1(10) . . . . ?
C37A C38A C39A C40A 0.1(9) . . . . ?
